Mrv1652303262014182D 60 62 0 0 1 0 999 V2000 1.3869 -15.5678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2074 -15.4816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6923 -16.1490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5128 -16.0628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9978 -16.7303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8182 -16.6441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3032 -17.3114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1237 -17.2252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6086 -17.8927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4291 -17.8064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9140 -18.4739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7345 -18.3877 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.5784 -19.2276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.0032 -17.2206 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.1747 -18.0276 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.5552 -16.6075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1427 -15.8930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9284 -18.3631 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.8422 -19.1836 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.3358 -16.0646 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.2495 -16.8850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6227 -18.6407 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.0352 -19.3552 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 20.5552 -15.1785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3802 -16.6075 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.4553 -19.7357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.3802 -15.1785 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.6996 -20.1088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7927 -15.8930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8791 -20.1951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.6429 -17.9506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1427 -14.4640 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.2837 -20.5426 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 20.4768 -20.3711 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.0907 -20.7141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.1122 -21.3497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.5436 -20.9487 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 18.2080 -21.7024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.2972 -21.2843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.7899 -20.6132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.3875 -21.7887 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 16.5670 -21.8749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.4738 -22.6092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.3013 -20.9682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2195 -19.0551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0399 -18.9688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5248 -19.6363 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.3454 -19.5501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8303 -20.2175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6508 -20.1313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1357 -20.7988 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.9562 -20.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4411 -21.3799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2616 -21.2937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0821 -21.2075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1753 -20.4732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3479 -22.1142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1056 -22.1336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2917 -19.9588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6809 -18.7964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 5 4 1 0 0 0 0 6 5 1 0 0 0 0 7 6 1 0 0 0 0 8 7 1 0 0 0 0 9 8 1 0 0 0 0 10 9 1 0 0 0 0 11 10 1 0 0 0 0 12 11 1 0 0 0 0 13 11 2 0 0 0 0 15 14 1 1 0 0 0 16 14 1 0 0 0 0 21 14 1 0 0 0 0 18 15 1 0 0 0 0 22 15 1 0 0 0 0 17 16 2 0 0 0 0 25 16 1 0 0 0 0 24 17 1 0 0 0 0 20 17 1 0 0 0 0 19 18 1 0 0 0 0 18 31 1 6 0 0 0 19 26 1 6 0 0 0 23 19 1 0 0 0 0 21 20 2 0 0 0 0 23 22 1 0 0 0 0 23 28 1 1 0 0 0 32 24 1 0 0 0 0 27 24 2 0 0 0 0 29 25 2 0 0 0 0 33 26 1 0 0 0 0 29 27 1 0 0 0 0 30 28 1 0 0 0 0 37 30 1 0 0 0 0 34 33 1 0 0 0 0 35 33 2 0 0 0 0 36 33 1 0 0 0 0 38 37 1 0 0 0 0 39 37 2 0 0 0 0 40 37 1 0 0 0 0 41 38 1 0 0 0 0 42 41 1 0 0 0 0 43 41 2 0 0 0 0 44 41 1 0 0 0 0 55 42 1 0 0 0 0 46 45 1 0 0 0 0 12 45 1 0 0 0 0 47 46 1 0 0 0 0 48 47 1 0 0 0 0 49 48 1 0 0 0 0 60 48 2 0 0 0 0 50 49 1 0 0 0 0 51 50 1 0 0 0 0 52 51 1 0 0 0 0 53 52 1 0 0 0 0 59 52 2 0 0 0 0 54 53 1 0 0 0 0 58 53 1 0 0 0 0 55 54 1 0 0 0 0 56 54 1 0 0 0 0 57 54 1 0 0 0 0 M END > BMDB0109609 > bmdb > CCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N > InChI=1S/C32H56N7O17P3S/c1-4-5-6-7-8-9-10-11-12-23(41)60-16-15-34-22(40)13-14-35-30(44)27(43)32(2,3)18-53-59(50,51)56-58(48,49)52-17-21-26(55-57(45,46)47)25(42)31(54-21)39-20-38-24-28(33)36-19-37-29(24)39/h19-21,25-27,31,42-43H,4-18H2,1-3H3,(H,34,40)(H,35,44)(H,48,49)(H,50,51)(H2,33,36,37)(H2,45,46,47)/t21-,25-,26-,27?,31-/m1/s1 > IZWCGXGZGYKDHR-WMMBNDHFSA-N > C32H56N7O17P3S > 935.81 > 935.266623627 > 17 > 116 > 89.34766260809188 > 0 > 9 > 0 > 0 > {[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({[hydroxy({3-hydroxy-2,2-dimethyl-3-[(2-{[2-(undecanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]propoxy})phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid > 1.12 > -1.6245339461479598 > -2.52 > 1 > 3 > -4 > 1.9001207347761846 > 0.8209787813398228 > 4.006053268556904 > 363.62999999999994 > 213.64290000000014 > 29 > 0 > 2.84e+00 g/l > [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-({[hydroxy([hydroxy(3-hydroxy-2,2-dimethyl-3-[(2-{[2-(undecanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]propoxy)phosphoryl]oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxyphosphonic acid > 0 > BMDB0109609 > Undecanoyl-CoA $$$$